A summary of the published data on host plants and morphology of immature stages of Australian jewel beetles (Coleoptera: Buprestidae) : with additional new records

A summary is given of the published host plant and descriptive immature stage morphology data for 671 species and 11 subspecies in 54 genera of Australian jewel beetles (Coleoptera: Buprestidae). New host data for 155 species and 3 subspecies in 17 genera including the first published data for 75 species are included

Real-space numerical grid methods in quantum chemistry

Peer reviewe

Basis set effects on the electron density and spectroscopic properties of CO

The effect of basis set incompleteness on the deformation density of CO is studied by comparing various STO basis sets with a fully numerical (basis-free) result. A triple-zeta s, p basis plus one 3d and one 4f function appears to be practically converged. The convergence characteristics of other properties (Re, De, ωe, μ0, μ1, electric field gradient (EFG)) with respect to basis set size and type are also investigated. The convergence behaviour is similar for these properties and the deformation densities

Dependent Types for Pragmatics

This paper proposes the use of dependent types for pragmatic phenomena such as pronoun binding and presupposition resolution as a type-theoretic alternative to formalisms such as Discourse Representation Theory and Dynamic Semantics.Comment: This version updates the paper for publication in LEU

Magnetically Induced Currents in [n]Cycloparaphenylenes, n=6-11

Peer reviewe

Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems

Peer reviewe

Ludics and its Applications to natural Language Semantics

Proofs, in Ludics, have an interpretation provided by their counter-proofs, that is the objects they interact with. We follow the same idea by proposing that sentence meanings are given by the counter-meanings they are opposed to in a dialectical interaction. The conception is at the intersection of a proof-theoretic and a game-theoretic accounts of semantics, but it enlarges them by allowing to deal with possibly infinite processes

Addition and elimination reactions of \H2\ in ruthenaborane clusters: A computational study

International audienceRuthenaborane clusters have been modelled by performing density functional theory calculations using the \B3LYP\ functional. The calculations gain insights into hydrogen storage and the H-H bond activation by ruthenaboranes. To study the nature of the chemical bond of \H2\ molecules attached to ruthenaboranes, we carried out structural optimizations for different ruthenaborane clusters and determined transition state structures for their hydrogenation addition/elimination reactions. Calculations of the reaction pathways yielded different transition-state structures involving molecular hydrogen bonded to the cluster or formation of metal hydrides. The H-H bond of \H2\ seems to be activated by the ruthenaborane clusters as activation energies of 24-42 kcal/mol were calculated for the \H2\ addition reaction. The calculated Gibbs free energy for the \H2\ addition reaction is 14-27 kcal/mol. The calculated activation energies and the molecular structures of the [(C5Me5)Ru2B10H16], [(C5Me5)Ru2B8H14] and [(C5Me5)Ru2B8H12] clusters with different degree of hydrogenation are compared. The mechanisms of the \H2\ addition and elimination reactions of the studied clusters suggest that they might be useful as hydrogen storage materials due to their ability to activate the H-H bond. They also serve as an example of the ability of hypoelectronic metallaboranes to reversibly or irreversibly bind hydrogen